| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4764764
Max Phase: Preclinical
Molecular Formula: C16H22F2NO5P
Molecular Weight: 377.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(F)(F)C/C=C(\C)CO
Standard InChI: InChI=1S/C16H22F2NO5P/c1-12(11-20)9-10-16(17,18)25(22,19-13(2)15(21)23-3)24-14-7-5-4-6-8-14/h4-9,13,20H,10-11H2,1-3H3,(H,19,22)/b12-9+/t13-,25?/m0/s1
Standard InChI Key: VLHVJXTWVTZPSP-AJPKFXRBSA-N
Associated Targets(Human)
Butyrophilin subfamily 3 member A1 291 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 377.32 | Molecular Weight (Monoisotopic): 377.1204 | AlogP: 3.33 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.89 | CX Basic pKa: | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.39 | Np Likeness Score: 0.42 |
References
| 1. Kadri H,Taher TE,Xu Q,Sharif M,Ashby E,Bryan RT,Willcox BE,Mehellou Y. (2020) Aryloxy Diester Phosphonamidate Prodrugs of Phosphoantigens (ProPAgens) as Potent Activators of Vγ9/Vδ2 T-Cell Immune Responses., 63 (19.0): [PMID:32930595] [10.1021/acs.jmedchem.0c01232] |
Source
Source(1):